4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane

C22H27F3N6OS — CID 159781219

IUPAC4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane
SMILESC.COc1ncc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C21H23F3N6OS.CH4/c1-31-20-25-6-13(7-26-20)8-29-3-2-14-10-30(11-15(14)9-29)18-17-4-16(5-21(22,23)24)32-19(17)28-12-27-18;/h4,6-7,12,14-15H,2-3,5,8-11H2,1H3;1H4/t14-,15+;/m1./s1
InChIKeyNHJPLHLRIMQIFV-LIOBNPLQSA-N
MW480.56 g/mol
LogP4.19
Rot. Bonds5

About 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane

4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane (PubChem CID 159781219) has the molecular formula C22H27F3N6OS and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane.

Molecular Properties

Compound Name4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane
PubChem CID159781219
Molecular FormulaC22H27F3N6OS
Molecular Weight480.56 g/mol
Exact Mass480.19
IUPAC Name4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane
SMILESC.COc1ncc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C21H23F3N6OS.CH4/c1-31-20-25-6-13(7-26-20)8-29-3-2-14-10-30(11-15(14)9-29)18-17-4-16(5-21(22,23)24)32-19(17)28-12-27-18;/h4,6-7,12,14-15H,2-3,5,8-11H2,1H3;1H4/t14-,15+;/m1./s1
InChIKeyNHJPLHLRIMQIFV-LIOBNPLQSA-N
XLogP4.19
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane?
The IUPAC name of 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane (CID 159781219) is 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane.
What is the SMILES notation for 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane?
The canonical SMILES for 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane is C.COc1ncc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1.
What is the InChIKey of 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane?
The InChIKey is NHJPLHLRIMQIFV-LIOBNPLQSA-N. The full InChI is InChI=1S/C21H23F3N6OS.CH4/c1-31-20-25-6-13(7-26-20)8-29-3-2-14-10-30(11-15(14)9-29)18-17-4-16(5-21(22,23)24)32-19(17)28-12-27-18;/h4,6-7,12,14-15H,2-3,5,8-11H2,1H3;1H4/t14-,15+;/m1./s1.
What are the key properties of 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane?
4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane has a molecular weight of 480.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane is sourced from PubChem (CID 159781219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).